CID 215424

3,4-diiodobenzoic acid

Structural Information

Molecular Formula
C7H4I2O2
SMILES
C1=CC(=C(C=C1C(=O)O)I)I
InChI
InChI=1S/C7H4I2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11)
InChIKey
DFYULHRIYLAUJM-UHFFFAOYSA-N
Compound name
3,4-diiodobenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

724
Patents

373.83008 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.837356 145.2
[M+Na]+ 396.819298 139.3
[M-H]- 372.822804 136.2
[M+NH4]+ 391.863903 154.3
[M+K]+ 412.793238 149.1
[M+H-H2O]+ 356.827340 134.1
[M+HCOO]- 418.828281 156.3
[M+CH3COO]- 432.843931 198.9
[M+Na-2H]- 394.804746 132.3
[M]+ 373.82953142 140.1
[M]- 373.83062858 140.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe